4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one

C21H25N5O2 — CID 71288812

IUPAC4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one
SMILESO=C1CCc2nc(N3CCC(c4ccncc4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H25N5O2/c27-13-21(7-8-21)25-19-18-16(1-2-17(18)28)23-20(24-19)26-11-5-15(6-12-26)14-3-9-22-10-4-14/h3-4,9-10,15,27H,1-2,5-8,11-13H2,(H,23,24,25)
InChIKeyYHDQGZWPUPNLHU-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.32
Rot. Bonds5

About 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one

4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one (PubChem CID 71288812) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one
PubChem CID71288812
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one
SMILESO=C1CCc2nc(N3CCC(c4ccncc4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C21H25N5O2/c27-13-21(7-8-21)25-19-18-16(1-2-17(18)28)23-20(24-19)26-11-5-15(6-12-26)14-3-9-22-10-4-14/h3-4,9-10,15,27H,1-2,5-8,11-13H2,(H,23,24,25)
InChIKeyYHDQGZWPUPNLHU-UHFFFAOYSA-N
XLogP2.32
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one (CID 71288812) is 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one is O=C1CCc2nc(N3CCC(c4ccncc4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
The InChIKey is YHDQGZWPUPNLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-13-21(7-8-21)25-19-18-16(1-2-17(18)28)23-20(24-19)26-11-5-15(6-12-26)14-3-9-22-10-4-14/h3-4,9-10,15,27H,1-2,5-8,11-13H2,(H,23,24,25).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one?
4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one has a molecular weight of 379.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopropyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrocyclopenta[d]pyrimidin-5-one is sourced from PubChem (CID 71288812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).